CID 171120959

Penipurdin b

Structural Information

Molecular Formula
C17H14O5
SMILES
C[C@@H](CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O)O
InChI
InChI=1S/C17H14O5/c1-8(18)5-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-4,6-8,18-20H,5H2,1H3/t8-/m0/s1
InChIKey
BWUKBHJLHDIIAV-QMMMGPOBSA-N
Compound name
1,8-dihydroxy-3-[(2S)-2-hydroxypropyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.08414 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 164.0
[M+Na]+ 321.07336 173.3
[M-H]- 297.07686 166.2
[M+NH4]+ 316.11796 179.8
[M+K]+ 337.04730 168.7
[M+H-H2O]+ 281.08140 158.0
[M+HCOO]- 343.08234 179.5
[M+CH3COO]- 357.09799 201.3
[M+Na-2H]- 319.05881 166.9
[M]+ 298.08359 164.9
[M]- 298.08469 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.